smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name C[C@@H]1CCCCN1c1nc2c(c(=O)[nH]1)CC[N@@H+](Cc1ccccc1O)C2 ZINC000019496423 539658532 /nfs/dbraw/zinc/65/85/32/539658532.db2.gz ITKMNHJKFJPIHE-CQSZACIVSA-N 1 1 354.454 2.413 40 10 FECBMO C[C@H]1CCCN(c2nc3c(c(=O)[nH]2)CC[N@@H+](Cc2ccccc2O)C3)C1 ZINC000019496605 539658238 /nfs/dbraw/zinc/65/82/38/539658238.db2.gz XAFRBQGPAXGPDU-AWEZNQCLSA-N 1 1 354.454 2.270 40 10 FECBMO COc1ccc(O)c(C[N@H+]2CCc3nc(-c4ccccn4)[nH]c(=O)c3C2)c1 ZINC000019551627 539659997 /nfs/dbraw/zinc/65/99/97/539659997.db2.gz PCNBGKNYFNVCJO-UHFFFAOYSA-N 1 1 364.405 2.104 40 10 FECBMO CCN1CCc2cc(C[N@@H+]3CCO[C@@H](C(=O)NC4CCCC4)C3)ccc21 ZINC000249691991 549616667 /nfs/dbraw/zinc/61/66/67/549616667.db2.gz MEKPDPRBLKRAFY-HXUWFJFHSA-N 1 1 357.498 2.329 40 10 FECBMO CCN1CCc2cc(C[N@H+]3CCO[C@@H](C(=O)NC4CCCC4)C3)ccc21 ZINC000249691991 549616669 /nfs/dbraw/zinc/61/66/69/549616669.db2.gz MEKPDPRBLKRAFY-HXUWFJFHSA-N 1 1 357.498 2.329 40 10 FECBMO C[C@@H]1CCCN(c2nc3c(c(=O)[nH]2)C[N@@H+](Cc2ccccc2O)CC3)C1 ZINC000012185117 539548270 /nfs/dbraw/zinc/54/82/70/539548270.db2.gz MXESMYOTVAZJQZ-CQSZACIVSA-N 1 1 354.454 2.270 40 10 FECBMO CN(C)c1ccc(C[N@H+]2CCc3nc(-c4ccccn4)[nH]c(=O)c3C2)cc1 ZINC000019584979 539661741 /nfs/dbraw/zinc/66/17/41/539661741.db2.gz JFWJGIHAMXYOLU-UHFFFAOYSA-N 1 1 361.449 2.456 40 10 FECBMO COc1ccc(C[N@H+]2CC[C@@H](CO)N(C)c3nc(C)ccc3C2)c(O)c1 ZINC000225494033 548736422 /nfs/dbraw/zinc/73/64/22/548736422.db2.gz MHTNWKCJHGUEMB-KRWDZBQOSA-N 1 1 357.454 2.307 40 10 biogenic,in-vitro FECBMO CN(C)c1ccc([C@H](c2nnnn2C2CCCC2)N2CC[NH+](C)CC2)cc1 ZINC000019589880 539663331 /nfs/dbraw/zinc/66/33/31/539663331.db2.gz RKFAEZZMXNQWEQ-LJQANCHMSA-N 1 1 369.517 2.191 40 10 FECBMO COc1ccc(C[N@@H+]2CCC[C@H]2c2nc(-c3cncnc3N)no2)c(O)c1 ZINC000035426070 539982400 /nfs/dbraw/zinc/98/24/00/539982400.db2.gz VUQKZAPFSGKMOA-AWEZNQCLSA-N 1 1 368.397 2.160 40 10 biogenic,in-vitro FECBMO CN(C)c1ccc(C[N@H+]2CC[C@@]3(CC(C(=O)NC4CCC4)=NO3)C2)cc1 ZINC000096074511 222012592 /nfs/dbraw/zinc/01/25/92/222012592.db2.gz WIRSDZLVOWBXCG-HXUWFJFHSA-N 1 1 356.470 2.142 40 10 FECBMO CN(C)c1ccc(C[N@H+]2C[C@@H]3[C@H](C2)OCCN3C(=O)c2ccco2)cc1 ZINC000096248746 222099912 /nfs/dbraw/zinc/09/99/12/222099912.db2.gz QZNKHWDGKIZGSI-MJGOQNOKSA-N 1 1 355.438 2.071 40 10 FECBMO CN(C)c1ccc(C[N@@H+]2C[C@@H]3[C@H](C2)OCCN3C(=O)c2ccco2)cc1 ZINC000096248746 222099915 /nfs/dbraw/zinc/09/99/15/222099915.db2.gz QZNKHWDGKIZGSI-MJGOQNOKSA-N 1 1 355.438 2.071 40 10 FECBMO Cc1cc(/C=C2/C(=O)NC(=O)N(C)C2=O)c(C)n1-c1ccc(N(C)C)cc1 ZINC000000853107 219330606 /nfs/dbraw/zinc/33/06/06/219330606.db2.gz QLJHZCSLUGPSDP-BOPFTXTBSA-N 1 1 366.421 2.252 40 10 FECBMO Cc1cc[nH+]c(N[C@H](c2ccccc2O)c2oc(CO)cc(=O)c2O)c1 ZINC000000945135 525701653 /nfs/dbraw/zinc/70/16/53/525701653.db2.gz FHXJAOWZPUKPTO-QGZVFWFLSA-N 1 1 354.362 2.448 40 10 FECBMO CC1CCN(c2nc3c(c(=O)[nH]2)C[N@@H+](Cc2ccccc2O)CC3)CC1 ZINC000012145352 539546951 /nfs/dbraw/zinc/54/69/51/539546951.db2.gz DTHLGLCHAFGSBV-UHFFFAOYSA-N 1 1 354.454 2.270 40 10 FECBMO CCN1CCc2cc(C[N@@H+]3CCO[C@H](C(=O)NC4CCCC4)C3)ccc21 ZINC000072392168 541804051 /nfs/dbraw/zinc/80/40/51/541804051.db2.gz MEKPDPRBLKRAFY-FQEVSTJZSA-N 1 1 357.498 2.329 40 10 FECBMO CCN1CCc2cc(C[N@H+]3CCO[C@H](C(=O)NC4CCCC4)C3)ccc21 ZINC000072392168 541804056 /nfs/dbraw/zinc/80/40/56/541804056.db2.gz MEKPDPRBLKRAFY-FQEVSTJZSA-N 1 1 357.498 2.329 40 10 FECBMO COc1cccc(C[N@H+]2CCc3nc(-c4ccccn4)[nH]c(=O)c3C2)c1O ZINC000019567208 220273539 /nfs/dbraw/zinc/27/35/39/220273539.db2.gz BOZUFQXSRRGFRE-UHFFFAOYSA-N 1 1 364.405 2.104 40 10 FECBMO C[C@@H]1CN(c2nc3c(c(=O)[nH]2)CC[N@@H+](Cc2ccccc2O)C3)C[C@@H](C)O1 ZINC000019497607 539658404 /nfs/dbraw/zinc/65/84/04/539658404.db2.gz VAFDDAVXLLOQIF-ZIAGYGMSSA-N 1 1 370.453 2.060 40 10 FECBMO COc1cccc(C[N@H+]2CCc3nc(-c4ccncc4)[nH]c(=O)c3C2)c1O ZINC000019567213 539660981 /nfs/dbraw/zinc/66/09/81/539660981.db2.gz BPDIDDZYCYWLHW-UHFFFAOYSA-N 1 1 364.405 2.104 40 10 FECBMO COc1cccc(C[N@@H+]2CCc3c(=O)[nH]c(-c4ccncc4)nc3C2)c1O ZINC000012142876 539545940 /nfs/dbraw/zinc/54/59/40/539545940.db2.gz JDXFUBHANRYWOB-UHFFFAOYSA-N 1 1 364.405 2.104 40 10 FECBMO COc1cccc(C[N@H+]2CCc3c(=O)[nH]c(-c4ccncc4)nc3C2)c1O ZINC000012142876 539545944 /nfs/dbraw/zinc/54/59/44/539545944.db2.gz JDXFUBHANRYWOB-UHFFFAOYSA-N 1 1 364.405 2.104 40 10 FECBMO C[C@H]1CCCN(c2nc3c(c(=O)[nH]2)C[N@@H+](Cc2ccccc2O)CC3)C1 ZINC000012185120 539548419 /nfs/dbraw/zinc/54/84/19/539548419.db2.gz MXESMYOTVAZJQZ-AWEZNQCLSA-N 1 1 354.454 2.270 40 10 FECBMO CC1CCN(c2nc3c(c(=O)[nH]2)CC[N@@H+](Cc2ccccc2O)C3)CC1 ZINC000019496967 539658349 /nfs/dbraw/zinc/65/83/49/539658349.db2.gz CNNISIXGUSBLEH-UHFFFAOYSA-N 1 1 354.454 2.270 40 10 FECBMO COc1ccc(C[N@@H+]2CCc3c(=O)[nH]c(N4CCCCC4)nc3C2)c(O)c1 ZINC000072347212 541801512 /nfs/dbraw/zinc/80/15/12/541801512.db2.gz PKJNPYKGUXVQAA-UHFFFAOYSA-N 1 1 370.453 2.445 40 10 FECBMO COc1ccc(C[N@H+]2CCc3c(=O)[nH]c(N4CCCCC4)nc3C2)c(O)c1 ZINC000072347212 541801515 /nfs/dbraw/zinc/80/15/15/541801515.db2.gz PKJNPYKGUXVQAA-UHFFFAOYSA-N 1 1 370.453 2.445 40 10 FECBMO C[C@]1(CCCOc2ccc(N)cc2)NC(=[NH2+])NC(=N)N1c1ccccc1 ZINC000001703067 132382314 /nfs/dbraw/zinc/38/23/14/132382314.db2.gz GXLIPJWSFDZQNU-IBGZPJMESA-N 1 1 352.442 2.294 40 10 FECBMO C[C@H]1CCCCN1c1nc2c(c(=O)[nH]1)CC[N@@H+](Cc1ccccc1O)C2 ZINC000019496424 539658175 /nfs/dbraw/zinc/65/81/75/539658175.db2.gz ITKMNHJKFJPIHE-AWEZNQCLSA-N 1 1 354.454 2.413 40 10 FECBMO COc1ccc(C[N@H+]2CCc3nc(-c4ccccn4)[nH]c(=O)c3C2)c(O)c1 ZINC000019551832 539659852 /nfs/dbraw/zinc/65/98/52/539659852.db2.gz BULJDZWKMAMGEO-UHFFFAOYSA-N 1 1 364.405 2.104 40 10 FECBMO CCN(CC)c1ccc(C[N@H+]2CCc3nc(C)[nH]c(=O)c3C2)c(OC)c1 ZINC000012117855 207339199 /nfs/dbraw/zinc/33/91/99/207339199.db2.gz XOLTUTHCYWAOAS-UHFFFAOYSA-N 1 1 356.470 2.491 40 10 FECBMO CN(C)c1ccc(C[N@H+]2CCc3nc(-c4ccncc4)[nH]c(=O)c3C2)cc1 ZINC000019584981 539662170 /nfs/dbraw/zinc/66/21/70/539662170.db2.gz NHYMEVJLQZDARQ-UHFFFAOYSA-N 1 1 361.449 2.456 40 10 FECBMO CN(C)c1ccc([C@@H](c2nnnn2C2CCCC2)N2CC[NH+](C)CC2)cc1 ZINC000019589879 539663425 /nfs/dbraw/zinc/66/34/25/539663425.db2.gz RKFAEZZMXNQWEQ-IBGZPJMESA-N 1 1 369.517 2.191 40 10 FECBMO CC(=O)N1CCCC[C@@H]2[C@H]1CC[N@H+]2Cc1ccc(N2CCOCC2)cc1 ZINC000019712517 539667219 /nfs/dbraw/zinc/66/72/19/539667219.db2.gz DIFHPTZQGNYCHE-NHCUHLMSSA-N 1 1 357.498 2.499 40 10 FECBMO COc1ccc(O)c(C[N@@H+]2CCc3c(=O)[nH]c(-c4ccncc4)nc3C2)c1 ZINC000012142875 207341873 /nfs/dbraw/zinc/34/18/73/207341873.db2.gz PVQRKYAIENTTFA-UHFFFAOYSA-N 1 1 364.405 2.104 40 10 FECBMO COc1ccc(O)c(C[N@H+]2CCc3c(=O)[nH]c(-c4ccncc4)nc3C2)c1 ZINC000012142875 207341877 /nfs/dbraw/zinc/34/18/77/207341877.db2.gz PVQRKYAIENTTFA-UHFFFAOYSA-N 1 1 364.405 2.104 40 10 FECBMO COc1ccc(C[N@@H+]2CCc3nc4ccccc4c(=O)n3CC2)c(O)c1 ZINC000019551844 211231081 /nfs/dbraw/zinc/23/10/81/211231081.db2.gz AZXQISPECCYNMO-UHFFFAOYSA-N 1 1 351.406 2.169 40 10 FECBMO CCN1CCc2cc(C[N@@H+]3CCO[C@H](C(=O)N4CCCCC4)C3)ccc21 ZINC000072344555 541800646 /nfs/dbraw/zinc/80/06/46/541800646.db2.gz VATOMZRCCLFQKI-FQEVSTJZSA-N 1 1 357.498 2.282 40 10 FECBMO CCN1CCc2cc(C[N@H+]3CCO[C@H](C(=O)N4CCCCC4)C3)ccc21 ZINC000072344555 541800647 /nfs/dbraw/zinc/80/06/47/541800647.db2.gz VATOMZRCCLFQKI-FQEVSTJZSA-N 1 1 357.498 2.282 40 10 FECBMO Cc1cc[nH+]c(N[C@@H](c2ccccc2O)c2oc(CO)cc(=O)c2O)c1 ZINC000000945134 525697963 /nfs/dbraw/zinc/69/79/63/525697963.db2.gz FHXJAOWZPUKPTO-KRWDZBQOSA-N 1 1 354.362 2.448 40 10 FECBMO C/C(NN1CC[NH+](C)CC1)=C1\C(C)=NN(c2nc3ccccc3s2)C1=O ZINC000103916609 543118412 /nfs/dbraw/zinc/11/84/12/543118412.db2.gz DUIYDUUBQFIMBK-VBKFSLOCSA-N 1 1 370.482 2.045 40 10 FECBMO CCCC1=NN(c2ccc(F)cc2)C(=O)/C1=C(/C)NN1CC[NH+](C)CC1 ZINC000112116362 543431156 /nfs/dbraw/zinc/43/11/56/543431156.db2.gz XJGRWCRZXHRMTR-JXAWBTAJSA-N 1 1 359.449 2.354 40 10 FECBMO CN(C)c1ccc(C[N@H+]2CC[C@]3(CC(C(=O)NC4CCC4)=NO3)C2)cc1 ZINC000096074510 222011993 /nfs/dbraw/zinc/01/19/93/222011993.db2.gz WIRSDZLVOWBXCG-FQEVSTJZSA-N 1 1 356.470 2.142 40 10 FECBMO CN(C)c1ccc(C[N@@H+]2C[C@H]3CN(C(=O)c4ccncc4)C[C@H]3C2)cc1 ZINC000096245547 222100811 /nfs/dbraw/zinc/10/08/11/222100811.db2.gz LPYSKKSCYDYRFR-KDURUIRLSA-N 1 1 350.466 2.352 40 10 FECBMO COCCc1ncc(C[N@H+]2CCCN(c3ccc(OC)cc3)CC2)cn1 ZINC000012148154 539546887 /nfs/dbraw/zinc/54/68/87/539546887.db2.gz DRNZHVYVGQPFRN-UHFFFAOYSA-N 1 1 356.470 2.386 40 10 FECBMO Oc1ccccc1C[N@@H+]1[C@@H]2CC[C@H]1Cc1nc(N3CCOCC3)ncc12 ZINC000013266952 539585612 /nfs/dbraw/zinc/58/56/12/539585612.db2.gz NTVUYYLINIMMOS-MAUKXSAKSA-N 1 1 352.438 2.281 40 10 FECBMO COc1ccc(C[N@H+]2CCc3nc(-c4ccncc4)[nH]c(=O)c3C2)c(O)c1 ZINC000019551836 220270873 /nfs/dbraw/zinc/27/08/73/220270873.db2.gz OCSNEMFCHZNGLB-UHFFFAOYSA-N 1 1 364.405 2.104 40 10 FECBMO C[C@@H]1CCCN(c2nc3c(c(=O)[nH]2)CC[N@@H+](Cc2ccccc2O)C3)C1 ZINC000019496604 539658910 /nfs/dbraw/zinc/65/89/10/539658910.db2.gz XAFRBQGPAXGPDU-CQSZACIVSA-N 1 1 354.454 2.270 40 10 FECBMO